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- Jochen Autschbach, Lucia Nitsch-Velasquez, Mark Rudolph
- Topics in current chemistry
- 2011

Methodology to calculate electronic chiroptical properties from time-dependent density functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic circular dichroism,â€¦ (More)

- Monika Srebro-Hooper, Jochen Autschbach
- Annual review of physical chemistry
- 2017

Computations of natural optical activity (OA) from first principles (ab initio) have become indispensable in chiroptical studies of molecular systems. Calculations are used to assign absoluteâ€¦ (More)

- Jochen Autschbach
- Chemphyschem : a European journal of chemicalâ€¦
- 2011

An approach to calculate origin-independent electronic chiroptical property tensors using time-dependent density functional theory (TDDFT) and gauge-including atomic orbital (GIAO) basis sets isâ€¦ (More)

- Jochen Autschbach
- The Journal of chemical physics
- 2008

Computations of indirect nuclear spin-spin coupling constants using two-component relativistic density functional theory with a hybrid functional are reported. The program implementation makes use ofâ€¦ (More)

- T Stein, Jochen Autschbach, Niranjan Govind, Leeor Kronik, Roi Baer
- The journal of physical chemistry letters
- 2012

Perdew et al. discovered two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between integerâ€¦ (More)

- Jochen Autschbach
- The Journal of chemical physics
- 2012

This perspective article discusses some broadly-known and some less broadly-known consequences of Einstein's special relativity in quantum chemistry, and provides a brief outline of the theoreticalâ€¦ (More)

- Eva Zurek, Jochen Autschbach
- Journal of the American Chemical Society
- 2004

The electronic structure and (13)C NMR chemical shift of (9,0) single-walled carbon nanotubes (SWNTs) are investigated theoretically. Shielding tensor components are also reported. Density functionalâ€¦ (More)

- Jochen Autschbach, Shaohui Zheng
- Magnetic resonance in chemistry : MRC
- 2008

Pt chemical shifts were calculated from two-component relativistic density functional theory (DFT). The shielding tensors were analyzed by using a recently developed method to decompose theâ€¦ (More)

- Tom Ziegler, Jochen Autschbach
- Chemical reviews
- 2005

- Eva Zurek, Chris J. Pickard, Brian Walczak, Jochen Autschbach
- The journal of physical chemistry. A
- 2006

NMR chemical shifts were calculated for semiconducting (n,0) single-walled carbon nanotubes (SWNTs) with n ranging from 7 to 17. Infinite isolated SWNTs were calculated using a gauge-includingâ€¦ (More)